NPs Basic Information
|
Name |
Flavipesin A
|
| Molecular Formula | C21H20O5 | |
| IUPAC Name* |
propyl (2R)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
|
|
| SMILES |
CCCOC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=CC=C2)CC3=CC=CC=C3
|
|
| InChI |
InChI=1S/C21H20O5/c1-2-13-25-20(24)21(14-15-9-5-3-6-10-15)17(18(22)19(23)26-21)16-11-7-4-8-12-16/h3-12,22H,2,13-14H2,1H3/t21-/m1/s1
|
|
| InChIKey |
BIABXOXBQYCKHQ-OAQYLSRUSA-N
|
|
| Synonyms |
Flavipesin A
|
|
| CAS | NA | |
| PubChem CID | 139586455 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 352.4 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00003890 |
| Pgp-inhibitor: | 0.983 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.937 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.345 | Plasma Protein Binding (PPB): | 97.72% |
| Volume Distribution (VD): | 0.759 | Fu: | 2.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.618 | CYP1A2-substrate: | 0.351 |
| CYP2C19-inhibitor: | 0.961 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.957 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.905 | CYP3A4-substrate: | 0.425 |
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ADMET: Excretion
| Clearance (CL): | 8.861 | Half-life (T1/2): | 0.056 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.699 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.312 | Carcinogencity: | 0.409 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.119 |
| Respiratory Toxicity: | 0.02 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003342 |  |
0.821 | D0G1VX |  |
0.440 | ||
| ENC003032 |  |
0.517 | D0M9DC |  |
0.423 | ||
| ENC003616 |  |
0.505 | D07VHR |  |
0.386 | ||
| ENC002571 |  |
0.460 | D0D4PB |  |
0.385 | ||
| ENC000077 |  |
0.440 | D09VXM |  |
0.382 | ||
| ENC001737 |  |
0.429 | D03HCZ |  |
0.381 | ||
| ENC001050 |  |
0.427 | D0J2KV |  |
0.377 | ||
| ENC005604 |  |
0.417 | D0E3OF |  |
0.376 | ||
| ENC005603 |  |
0.417 | D0KS6W |  |
0.372 | ||
| ENC004517 |  |
0.417 | D0T5UL |  |
0.370 | ||